4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol

C67H100O6 — CID 118120796

IUPAC4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol
SMILESCCCC/C=C/CCCCCCCCCc1cccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OC(C)(CC)CC(O)COc4cccc(CCCCCCCCC/C=C/CCCC)c4)cc3)cc2)c1
InChIInChI=1S/C67H100O6/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-36-56-38-34-40-64(50-56)71-53-60(68)52-67(6,9-3)73-63-48-44-59(45-49-63)66(4,5)58-42-46-62(47-43-58)70-54-61(69)55-72-65-41-35-39-57(51-65)37-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h14-17,34-35,38-51,60-61,68-69H,7-13,18-33,36-37,52-55H2,1-6H3/b16-14+,17-15+
InChIKeyMOUYUDYDZYGBDG-YXLFCKQPSA-N
MW1001.53 g/mol
LogP18.03
Rot. Bonds42

About 4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol

4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol (PubChem CID 118120796) has the molecular formula C67H100O6 and a molecular weight of 1001.53 g/mol. Its IUPAC name is 4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol.

Molecular Properties

Compound Name4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol
PubChem CID118120796
Molecular FormulaC67H100O6
Molecular Weight1001.53 g/mol
Exact Mass1000.75
IUPAC Name4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol
SMILESCCCC/C=C/CCCCCCCCCc1cccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OC(C)(CC)CC(O)COc4cccc(CCCCCCCCC/C=C/CCCC)c4)cc3)cc2)c1
InChIInChI=1S/C67H100O6/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-36-56-38-34-40-64(50-56)71-53-60(68)52-67(6,9-3)73-63-48-44-59(45-49-63)66(4,5)58-42-46-62(47-43-58)70-54-61(69)55-72-65-41-35-39-57(51-65)37-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h14-17,34-35,38-51,60-61,68-69H,7-13,18-33,36-37,52-55H2,1-6H3/b16-14+,17-15+
InChIKeyMOUYUDYDZYGBDG-YXLFCKQPSA-N
XLogP18.03
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.53
LogP ≤ 518.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol with MolForge

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Related Compounds

4-[4-[2-[4-[2-(2-hydroxy-3-phenoxypropoxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]pentan-2-ol
CID 126626098
1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol
CID 122523102
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]propoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol;2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane;3-[(E)-pentadec-10-enyl]phenol
CID 159279370
4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol
CID 88854678
(4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol
CID 122549707
2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane
CID 101312931
2-[[3-[(E)-heptadec-6-enyl]phenoxy]methyl]oxirane
CID 101313142
2-[[3-[(E)-hexadec-5-enyl]phenoxy]methyl]oxirane
CID 101313050
2-[[3-[(E)-octadec-10-enyl]phenoxy]methyl]oxirane
CID 101313243
2-[[3-[(E)-heptadec-10-enyl]phenoxy]methyl]oxirane
CID 101313146

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol?
The IUPAC name of 4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol (CID 118120796) is 4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol.
What is the SMILES notation for 4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol?
The canonical SMILES for 4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol is CCCC/C=C/CCCCCCCCCc1cccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OC(C)(CC)CC(O)COc4cccc(CCCCCCCCC/C=C/CCCC)c4)cc3)cc2)c1.
What is the InChIKey of 4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol?
The InChIKey is MOUYUDYDZYGBDG-YXLFCKQPSA-N. The full InChI is InChI=1S/C67H100O6/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-36-56-38-34-40-64(50-56)71-53-60(68)52-67(6,9-3)73-63-48-44-59(45-49-63)66(4,5)58-42-46-62(47-43-58)70-54-61(69)55-72-65-41-35-39-57(51-65)37-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h14-17,34-35,38-51,60-61,68-69H,7-13,18-33,36-37,52-55H2,1-6H3/b16-14+,17-15+.
What are the key properties of 4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol?
4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol has a molecular weight of 1001.53 g/mol, XLogP of 18.03, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]-4-methyl-1-[3-[(E)-pentadec-10-enyl]phenoxy]hexan-2-ol is sourced from PubChem (CID 118120796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).